National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Methoxy radical CH3O CH3OH+ Methyl alcohol cation

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 670

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   693 693   669 687 679 668   691 682 686 688 680  
ROHF         681                    
density functional LSDA 898 735 735 707 721 735 714 708 724 735   732 719 710  
SVWN   735     721   714       710        
BLYP   737   708 723 737 714 713         724    
B1B95   712 712 686 708 693 704 697 715 725   719 718    
B3LYP   719 719 693 709 724 705 700   729 706 722 715 705  
B3LYPultrafine                             708
B3PW91 865 720 720 695 716 727 712 704 722 733   727 722    
mPW1PW91   719     710 726 710 702         720    
M06-2X     696   696                    
PBE1PBE         705                    
HSEh1PBE   713     704               715    
TPSSh         713   712     732     722    
wB97X-D     719   712       722       722   718
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 880 703 703 666 679 700 685 677 702 704 690 705 699 685 692
MP2=FULL   703     679 701 685 678 703     706      
MP3=FULL         679   686                
B2PLYP         698                    
Configuration interaction CID         678     675              
CISD         681                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   716       714 698 686 711     715      
Coupled Cluster CCD         680     677              
CCSD         692                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 663 669 662 671    
density functional B3LYP 686 699   694   691
Moller Plesset perturbation MP2 662 672   672 663 663
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.